CID 72941612

Cetyl isononanoate

Structural Information

Molecular Formula
C25H50O2
SMILES
CCCCCCCCCCCCCCCCOC(=O)CC(C)CC(C)(C)C
InChI
InChI=1S/C25H50O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-24(26)21-23(2)22-25(3,4)5/h23H,6-22H2,1-5H3
InChIKey
HJQLXIPVQPEJRY-UHFFFAOYSA-N
Compound name
hexadecyl 3,5,5-trimethylhexanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

669
Patents

382.38107 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.38835 210.9
[M+Na]+ 405.37029 210.7
[M-H]- 381.37379 208.2
[M+NH4]+ 400.41489 212.4
[M+K]+ 421.34423 207.3
[M+H-H2O]+ 365.37833 203.7
[M+HCOO]- 427.37927 220.7
[M+CH3COO]- 441.39492 227.6
[M+Na-2H]- 403.35574 206.2
[M]+ 382.38052 219.7
[M]- 382.38162 219.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe